M1 PM State of the Science: Visions for the Future
Monday, 14 November 2005: 1:50 PM - 5:30 PM in Ballroom 1

(AAA-1117-797978) Environmental Toxicology and Chemistry in 25 Years: Predictions and Computational Toxicology and Chemistry.

Di Toro, D¹, ¹ University of Delaware, Newark, DE, USA

ABSTRACT- Progress in scientific and technical disciplines is strongly influenced by concurrent progress in neighboring areas of science and technology. In particular, the development of new tools can completely revolutionize a discipline. Examples include the microscope, gas chromatography - mass spectrometry, and inexpensive powerful computers. It is likely, therefore, that future progress in environmental toxicology and chemistry will come from the application of new methodologies to the outstanding problems. Over the past ten years the development of readily available computational power and robust computational software has produced a set of new tools that can revolutionize our ability to make the exposure and effects assessments that will be required for the continuing stream of new chemicals being developed and for the reassessment of already existing chemicals. Consider, for example the new European Union REACH (Registration, Evaluation and Authorization of CHemicals) legislation. It is clear that predictive capability based on models, theories, and QSARs will be a necessary component of the methodologies necessary for its implementation. A discussion of the role of computational toxicology and chemistry, with specific examples as illustrations, will be used to suggest what will be the most productive pathways to follow in research and development. In particular, computational chemistry linked to computational toxicology, as the examples will suggest, appears to be promising area for rapid progress. It will be argued that the development of methodologies based on a more mechanistic understanding of the exposure (environmental chemistry and engineering) and effects (environmental toxicology) is the path forward for in the next 25 years.

Key words: computational chemistry, computational toxicology, predictions, models